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20242026
most citedBenchmarking virtual cell models for in-the-wild perturbation response

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cs.AI2026

VASP Agent: An Agentic Framework for Autonomous First-principles Calculations

Zeyu Xia, Jinzhe Ma, Congjie Zheng +11

Large Language Models (LLMs) are increasingly embedded in agentic frameworks for scientific discovery. First-principles materials computation imposes a demanding standard for auton…